LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt, thermostatted by fix controller

units           lj
atom_style      atomic
boundary        p p m
processors      * * 1
lattice         fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region          box block 0 10 0 10 -4 14
region          slab block 0 10 0 10 0 10
create_box      1 box
Created orthogonal box = (0 0 -6.71838) to (16.796 16.796 23.5143)
  1 by 1 by 1 MPI processor grid
create_atoms    1 region slab
Created 4200 atoms
  Time spent = 0.000752687 secs
mass            1 1.0

velocity        all create 1.44 87287 loop geom

pair_style      lj/cut 2.5
pair_coeff      1 1 1.0 1.0 2.5

neighbor        0.3 bin
neigh_modify    delay 2 every 2 check yes

fix             1 all nve
fix             3 all langevin 1.5 1.5 0.5 412513

variable        zhi internal $(10.5*zlat)
variable        zhi internal 17.635760009516324942
variable        kwall equal 20.0
fix             2 all wall/harmonic zlo -0.5 ${kwall} 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5
fix             2 all wall/harmonic zlo -0.5 20 0.0 2.5 zhi v_zhi ${kwall} 0.0 2.5
fix             2 all wall/harmonic zlo -0.5 20 0.0 2.5 zhi v_zhi 20 0.0 2.5

variable        pzz equal pzz
fix             ave all ave/time 10 10 100 v_pzz
# equilibrate

thermo_style    custom  step temp pxx pyy pzz f_ave v_zhi
thermo           500
run             2500
Neighbor list info ...
  update every 2 steps, delay 2 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4, bins = 12 12 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.639 | 3.639 | 3.639 Mbytes
Step Temp Pxx Pyy Pzz f_ave v_zhi 
       0         1.44   -2.8234811   -2.8425184   -2.7022745            0     17.63576 
     500    1.4850596    3.1161377    2.9246345    2.9122136    2.9795403     17.63576 
    1000    1.4706875    2.4918963    2.4698964    2.3538419    2.5181301     17.63576 
    1500    1.4978967    1.9196563    2.0442863     1.978316    1.9215971     17.63576 
    2000    1.4738152    1.6424128    1.5875245    1.7098788    1.6222172     17.63576 
    2500    1.5012535    1.3324666    1.3078613      1.30772    1.3830807     17.63576 
Loop time of 9.88972 on 1 procs for 2500 steps with 4200 atoms

Performance: 109204.308 tau/day, 252.788 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.9583     | 5.9583     | 5.9583     |   0.0 | 60.25
Neigh   | 3.0444     | 3.0444     | 3.0444     |   0.0 | 30.78
Comm    | 0.095146   | 0.095146   | 0.095146   |   0.0 |  0.96
Output  | 0.00018764 | 0.00018764 | 0.00018764 |   0.0 |  0.00
Modify  | 0.73726    | 0.73726    | 0.73726    |   0.0 |  7.45
Other   |            | 0.05447    |            |       |  0.55

Nlocal:    4200 ave 4200 max 4200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3278 ave 3278 max 3278 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    125488 ave 125488 max 125488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 125488
Ave neighs/atom = 29.8781
Neighbor list builds = 414
Dangerous builds = 0

# use time averaged pressure for control
#fix             10 all controller 100 -0.05 20.0 0.0 0.0 f_ave 1.5 zhi

# use instantaneous pressure for control
fix             10 all controller 100 -0.05 50.0 0.0 0.0 v_pzz 1.5 zhi

# run with controller

run             5000
Per MPI rank memory allocation (min/avg/max) = 3.645 | 3.645 | 3.645 Mbytes
Step Temp Pxx Pyy Pzz f_ave v_zhi 
    2500    1.5012535     1.332723    1.3081129    1.3079716    1.3830807     17.63576 
    3000    1.4976659    1.2148748    1.2873541    1.4929784     1.337029    17.052206 
    3500    1.5099561    1.2602054    1.2429245    1.3566909    1.2922544    15.926241 
    4000    1.4993048    1.3600782    1.2700229     1.441161    1.3958688     15.38517 
    4500    1.5361306    1.4939463    1.4981484    1.6511208    1.4778535     15.14012 
    5000    1.4858931    1.3755603    1.4202936    1.3321859    1.4463033    14.710626 
    5500     1.495093    1.5412773    1.3726815    1.3337702    1.4661477    14.551062 
    6000    1.4867063    1.4204076    1.4972286    1.5325972    1.5125403    14.727292 
    6500    1.5036424    1.4449136    1.5290335    1.5163832       1.4974    14.866821 
    7000    1.5376638    1.4409843    1.4434687    1.3927467    1.5097986    14.730925 
    7500    1.4880255    1.4006281    1.4538957    1.4700911    1.4904586    14.531748 
Loop time of 18.1541 on 1 procs for 5000 steps with 4200 atoms

Performance: 118981.600 tau/day, 275.420 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.685     | 10.685     | 10.685     |   0.0 | 58.86
Neigh   | 5.6863     | 5.6863     | 5.6863     |   0.0 | 31.32
Comm    | 0.19485    | 0.19485    | 0.19485    |   0.0 |  1.07
Output  | 0.0003798  | 0.0003798  | 0.0003798  |   0.0 |  0.00
Modify  | 1.479      | 1.479      | 1.479      |   0.0 |  8.15
Other   |            | 0.1086     |            |       |  0.60

Nlocal:    4200 ave 4200 max 4200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3252 ave 3252 max 3252 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    126902 ave 126902 max 126902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 126902
Ave neighs/atom = 30.2148
Neighbor list builds = 815
Dangerous builds = 0

Total wall time: 0:00:28
